10967/123 - QDB Compounds

QsarDB Repository

Saldana, D. A.; Starck, L.; Mougin, P.; Rousseau, B.; Pidol, L.; Jeuland, N.; Creton, B. Flash Point and Cetane Number Predictions for Fuel Compounds Using Quantitative Structure Property Relationship (QSPR) Methods. Energy Fuels 2011, 25, 9, 3900–3908.

Compound

ID:548
Name:n-propyl ethanoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3

Properties

FP: Flash point [K]

ValueSource or prediction
288

experimental value

290.84

FP_PLS-MD: PLS-MD model for flash point (Validation set)

283.99

FP_SVM-GD: SVM-GD model for flash point (Validation set)

281.5

FP_NN-MD: NN-MD model for flash point (Validation set)

286.22

FP_NN-GD: NN-GD model for flash point (Validation set)

285.64

FP_consensus: Consensus model for flash point (Validation set)

CN: Cetane number

ValueSource or prediction
13.46

CN_SVM-GD: SVM-GD model for cetane number (Prediction set)

7.47

CN_SVM-MD: SVM-MD model for cetane number (Prediction set)

20.11

CN_NN-MD: NN-MD model for cetane number (Prediction set)

24.79

CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set)

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